l101.qmmm
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l101.qmmm |
pattern |
\s+Charge.*Multiplicity.*for.*level\scalculation.* |
endPattern |
\s* |
endPattern2 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
l101/l101.qmmm.xml |
Input
Charge = 0 Multiplicity = 1 for low level calculation on real system.
Charge = 0 Multiplicity = 1 for high level calculation on model system.
Charge = 0 Multiplicity = 1 for low level calculation on model system.
C-C_2 0 -0.23158 0.44977 0. H
H-H_ 0 -0.36056 1.51197 0. H
C-C_3 0 1.18639 -0.15104 0. L H-H_ 1 0. 0.
H-H_ 0 1.90836 0.63867 0. L
H-H_ 0 1.31801 -0.75462 0.87365 L
H-H_ 0 1.31801 -0.75463 -0.87365 L
O-O_2 0 -1.23909 -0.30422 0. H
Output text
1<comment class="example.output" id="l101.qmmm">
2 <module cmlx:templateRef="l101.qmmm">
3 <list cmlx:templateRef="chargemultlevelsystem">
4 <array dataType="xsd:integer" dictRef="g:charge" size="3">0 0 0</array>
5 <array dataType="xsd:integer" dictRef="g:multiplicity" size="3">1 1 1</array>
6 <array dataType="xsd:string" dictRef="x:level" size="3">low high low</array>
7 <array dataType="xsd:string" dictRef="x:system" size="3">real model model</array>
8 </list>
9 <list cmlx:templateRef="isotope">
10 <scalar dataType="xsd:string" dictRef="x:atom">C</scalar>
11 <scalar dataType="xsd:string" dictRef="g:atomicType">C_2</scalar>
12 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
13 <array dataType="xsd:double" dictRef="x:coords" size="3">-0.23158 0.44977 0.</array>
14 <scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
15 </list>
16 <list cmlx:templateRef="isotope">
17 <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
18 <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
19 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
20 <array dataType="xsd:double" dictRef="x:coords" size="3">-0.36056 1.51197 0.</array>
21 <scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
22 </list>
23 <list cmlx:templateRef="isotope">
24 <scalar dataType="xsd:string" dictRef="x:atom">C</scalar>
25 <scalar dataType="xsd:string" dictRef="g:atomicType">C_3</scalar>
26 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
27 <array dataType="xsd:double" dictRef="x:coords" size="3">1.18639 -0.15104 0.</array>
28 <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
29 <scalar dataType="xsd:string" dictRef="x:atomlink">H-H_</scalar>
30 <scalar dataType="xsd:integer" dictRef="x:bondedto">1</scalar>
31 <array dataType="xsd:double" dictRef="x:scalefactor" size="2">0. 0.</array>
32 </list>
33 <list cmlx:templateRef="isotope">
34 <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
35 <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
36 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
37 <array dataType="xsd:double" dictRef="x:coords" size="3">1.90836 0.63867 0.</array>
38 <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
39 </list>
40 <list cmlx:templateRef="isotope">
41 <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
42 <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
43 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
44 <array dataType="xsd:double" dictRef="x:coords" size="3">1.31801 -0.75462 0.87365</array>
45 <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
46 </list>
47 <list cmlx:templateRef="isotope">
48 <scalar dataType="xsd:string" dictRef="x:atom">H</scalar>
49 <scalar dataType="xsd:string" dictRef="g:atomicType">H_</scalar>
50 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
51 <array dataType="xsd:double" dictRef="x:coords" size="3">1.31801 -0.75463 -0.87365</array>
52 <scalar dataType="xsd:string" dictRef="x:layer">L</scalar>
53 </list>
54 <list cmlx:templateRef="isotope">
55 <scalar dataType="xsd:string" dictRef="x:atom">O</scalar>
56 <scalar dataType="xsd:string" dictRef="g:atomicType">O_2</scalar>
57 <scalar dataType="xsd:integer" dictRef="x:frozen">0</scalar>
58 <array dataType="xsd:double" dictRef="x:coords" size="3">-1.23909 -0.30422 0.</array>
59 <scalar dataType="xsd:string" dictRef="x:layer">H</scalar>
60 </list>
61 </module>
62 </comment>
Template definition
1<record id="chargemultlevelsystem" repeat="*" makeArray="true">\s+Charge\s+\={I,g:charge}Multiplicity\s\={I,g:multiplicity}for\s{A,x:level}level\scalculation\son{A,x:system}system.*</record>
2<templateList> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}-{A,g:atomicType}--{F,x:charge}{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
3 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}--{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
4 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}--{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
5 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)--([a-zA-Z_0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}--{F,x:charge}\s+{3F,x:coords}</record> <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='x:charge']" args="operator=multiply operand=-1" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
6 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}-{A,g:atomicType}-{F,x:charge}{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
7 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}-{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
8 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}-{F,x:charge}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
9 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)-([a-zA-Z_0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}-{F,x:charge}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
10 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}-{A,g:atomicType}\s+{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
11 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
12 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
13 </template> <template pattern="\s+([a-zA-Z_0-9]+)-([a-zA-Z_0-9]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}-{A,g:atomicType}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
14 </template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s+\S+\s+.*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">{A,x:atom}\s+{I,x:frozen}{3F,x:coords}{A,x:layer}{A,x:atomlink}{I,x:bondedto}{1_3F,x:scalefactor}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
15 </template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+\S\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}\s+{I,x:frozen}\s+{3F,x:coords}\s+{X,x:layer}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
16 </template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(\S+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}\s+{I,x:frozen}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
17 </template> <template pattern="\s+([a-zA-Z_0-9]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s+(-?[0-9\.]+)\s*" endPattern=".*" endPattern2="~" repeat="*"> <record id="isotope" repeat="*">\s*{A,x:atom}\s+{3F,x:coords}</record> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="1" /> <transform process="delete" xpath="./cml:list/cml:list[count(*)=0]" />
18 </template>
19
20
21 </templateList>
22<transform process="pullup" xpath="./cml:module/cml:list[@cmlx:templateRef='isotope']" repeat="1" />
23<transform process="delete" xpath="./cml:module[count(*)=0]" />